(2-methoxy-5-nitrophenyl)methyl 1H-pyrazole-5-carboxylate

C12H11N3O5 — CID 47035286

IUPAC(2-methoxy-5-nitrophenyl)methyl 1H-pyrazole-5-carboxylate
SMILESCOc1ccc([N+](=O)[O-])cc1COC(=O)c1ccn[nH]1
InChIInChI=1S/C12H11N3O5/c1-19-11-3-2-9(15(17)18)6-8(11)7-20-12(16)10-4-5-13-14-10/h2-6H,7H2,1H3,(H,13,14)
InChIKeyYAKCMRYBJNLJRC-UHFFFAOYSA-N
MW277.24 g/mol
LogP1.68
Rot. Bonds5

About (2-methoxy-5-nitrophenyl)methyl 1H-pyrazole-5-carboxylate

(2-methoxy-5-nitrophenyl)methyl 1H-pyrazole-5-carboxylate (PubChem CID 47035286) has the molecular formula C12H11N3O5 and a molecular weight of 277.24 g/mol. Its IUPAC name is (2-methoxy-5-nitrophenyl)methyl 1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Name(2-methoxy-5-nitrophenyl)methyl 1H-pyrazole-5-carboxylate
PubChem CID47035286
Molecular FormulaC12H11N3O5
Molecular Weight277.24 g/mol
Exact Mass277.07
IUPAC Name(2-methoxy-5-nitrophenyl)methyl 1H-pyrazole-5-carboxylate
SMILESCOc1ccc([N+](=O)[O-])cc1COC(=O)c1ccn[nH]1
InChIInChI=1S/C12H11N3O5/c1-19-11-3-2-9(15(17)18)6-8(11)7-20-12(16)10-4-5-13-14-10/h2-6H,7H2,1H3,(H,13,14)
InChIKeyYAKCMRYBJNLJRC-UHFFFAOYSA-N
XLogP1.68
TPSA107.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-O-[(2-methoxy-5-nitrophenyl)methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 42987820
5-[(2-methoxy-4-nitrophenoxy)methyl]-1H-pyrazole
CID 162519870
(2-methoxy-5-nitrophenyl)methyl 2-bromo-5-sulfamoylbenzoate
CID 31682750
(2,5-dimethoxyphenyl)methyl 5-nitro-1-benzothiophene-2-carboxylate
CID 8808561
(2-methoxy-5-nitrophenyl)methyl 2-[(2-phenylacetyl)amino]benzoate
CID 31668852
methyl 3-(2-methoxy-5-nitrophenyl)-2-oxopropanoate
CID 18370815
ethyl 3-(2-methoxy-5-nitrophenyl)-2-oxopropanoate
CID 18370237
N-methoxy-1-(2-methoxy-5-nitrophenyl)methanamine
CID 60702867
(2-methoxy-5-nitrophenyl)methyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 55307194
(2-methoxy-5-nitrophenyl)methyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 42983490
(2-methoxy-5-nitrophenyl)methyl 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate
CID 42983563
(2-methoxy-5-nitrophenyl)methyl 2-(4-bromophenoxy)propanoate
CID 55309435

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-5-nitrophenyl)methyl 1H-pyrazole-5-carboxylate?
The IUPAC name of (2-methoxy-5-nitrophenyl)methyl 1H-pyrazole-5-carboxylate (CID 47035286) is (2-methoxy-5-nitrophenyl)methyl 1H-pyrazole-5-carboxylate.
What is the SMILES notation for (2-methoxy-5-nitrophenyl)methyl 1H-pyrazole-5-carboxylate?
The canonical SMILES for (2-methoxy-5-nitrophenyl)methyl 1H-pyrazole-5-carboxylate is COc1ccc([N+](=O)[O-])cc1COC(=O)c1ccn[nH]1.
What is the InChIKey of (2-methoxy-5-nitrophenyl)methyl 1H-pyrazole-5-carboxylate?
The InChIKey is YAKCMRYBJNLJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O5/c1-19-11-3-2-9(15(17)18)6-8(11)7-20-12(16)10-4-5-13-14-10/h2-6H,7H2,1H3,(H,13,14).
What are the key properties of (2-methoxy-5-nitrophenyl)methyl 1H-pyrazole-5-carboxylate?
(2-methoxy-5-nitrophenyl)methyl 1H-pyrazole-5-carboxylate has a molecular weight of 277.24 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-5-nitrophenyl)methyl 1H-pyrazole-5-carboxylate is sourced from PubChem (CID 47035286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).